[QE-users] Error during calculation U parameter with hp.x
Iurii TIMROV
iurii.timrov at epfl.ch
Thu Feb 17 11:40:20 CET 2022
Thank you Paolo!
William: Try to avoid using ibrav=0 and instead use the appropriate value (ibrav=5) and specify the lattice parameters. I sent you my input for CoO2 - use it as an inspiration to change your input. There is a useful tool cell2ibrav.x that can help you to do that.
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Thursday, February 17, 2022 11:18:39 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum; antoniopr1994 at hotmail.com
Subject: Re: [QE-users] Error during calculation U parameter with hp.x
It's a known (to me at least) and recurring problem: the code finds a symmetry that sends a crystal axis into another. If the grid has not the same size along the two axis, real-space symmetrization will not work. It may happen when ibrav=0 and crystal axis are given in input (a recipe for disaster in the presence of symmetry)
Paolo
On Thu, Feb 17, 2022 at 10:44 AM Iurii TIMROV via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> wrote:
The problem comes from the routine scale_sym_ops in PW/src. You have 12 symmetry operations and the dense FFT dimensions are 50, 50, 90. So for some symmetry operations there is a problem, e.g. for isym=2 the condition:
MOD( s(3,1,isym)*nr1, nr3) /= 0
is not satisfied because you have nr1=50, nr3=90, and s(3,1,isym)=1, and therefore
MOD( s(3,1,isym)*nr1, nr3) = MOD(50,90) = 50 /= 0
Not sure how it is supposed to function. Maybe Paolo can help to understand since he wrote this routine a couple of years ago.
My initial guess was to try and optimize (better) the structure before using HP, but after the analysis above I am no longer sure that this can help.
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Antonio Pancho Ramirez <antoniopr1994 at hotmail.com<mailto:antoniopr1994 at hotmail.com>>
Sent: Wednesday, February 16, 2022 5:03:16 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] Error during calculation U parameter with hp.x
Dear Members,
I have been trying to calculate the U parameter for my system (CoO2) using hp.x. However the calculation is stopped and appers the next error.
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
Pert. # 1: Fermi energy shift (Ry) = 7.2549E-01 -2.2220E-12
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
Message from routine scale_sym_ops:
found rotation not compatible with FFT grid
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine scale_sym_ops (8):
incompatible FFT grid
I have already checked the example with FeO present in QE summer school and it is works. It means my version of QE works (I am using QE 7.0).
I have attached the input files:
&CONTROL
calculation = 'scf'
prefix = 'CoO_U'
outdir='tmp',
pseudo_dir = '.',
tprnfor = .true.
verbosity = 'high'
/
&SYSTEM
ecutrho = 800
ecutwfc = 70
ibrav = 0
nat = 3
ntyp = 2
occupations='smearing', smearing='gauss', degauss=0.015,
nspin=2
starting_magnetization(1) = 0.1
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'ortho-atomic',
Hubbard_U(1) = 1.d-8
vdw_corr='grimme-d3'
/
&ELECTRONS
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Co 58.933194 co_pbesol_v1.2.uspp.F.UPF
O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS angstrom
2.8413505554 0.0000000000 0.0000000000
1.4206751885 2.4606823642 0.0000000000
1.4206754552 0.8202267469 4.7143528794
ATOMIC_POSITIONS crystal
Co 0.0000000000 0.0000000000 0.0000000000
O 0.7396634820 0.7396634820 0.7810095550
O 0.2603365180 0.2603365180 0.2189904750
K_POINTS automatic
6 6 6 0 0 0
and the hp file
&inputhp
prefix = 'CoO_U'
outdir = 'tmp'
nq1 = 1, nq2 = 1, nq3 = 1
/
I would like to kindly request your assistance.
Best regards,
MSc William Pancho
Deparment of Materials Science
Bauman State University of Moscow, Russia, 105005
+7 9776217432
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